1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C55H46 — CID 176633342

IUPAC1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccc4c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c4c2)cc1)C5C3
InChIInChI=1S/C55H46/c1-54-31-33-26-47-48-27-34(28-50(47)54)32-55(54,51(48)29-33)39-23-20-35(21-24-39)38-22-25-46-49(30-38)53(43-19-9-13-37-11-3-5-15-41(37)43)45-17-7-6-16-44(45)52(46)42-18-8-12-36-10-2-4-14-40(36)42/h2-25,30,33-34,47-48,50-51H,26-29,31-32H2,1H3
InChIKeyYVMVZBAEFYDVFN-UHFFFAOYSA-N
MW706.97 g/mol
LogP14.65
Rot. Bonds4

About 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 176633342) has the molecular formula C55H46 and a molecular weight of 706.97 g/mol. Its IUPAC name is 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID176633342
Molecular FormulaC55H46
Molecular Weight706.97 g/mol
Exact Mass706.36
IUPAC Name1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESCC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccc4c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c4c2)cc1)C5C3
InChIInChI=1S/C55H46/c1-54-31-33-26-47-48-27-34(28-50(47)54)32-55(54,51(48)29-33)39-23-20-35(21-24-39)38-22-25-46-49(30-38)53(43-19-9-13-37-11-3-5-15-41(37)43)45-17-7-6-16-44(45)52(46)42-18-8-12-36-10-2-4-14-40(36)42/h2-25,30,33-34,47-48,50-51H,26-29,31-32H2,1H3
InChIKeyYVMVZBAEFYDVFN-UHFFFAOYSA-N
XLogP14.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
9,10-dinaphthalen-1-yl-2-phenylanthracene;ethane
CID 160747045
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615
10-naphthalen-1-yl-2-phenyl-9-(3-phenylphenyl)anthracene
CID 58323039
9-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-yl-2-phenylanthracene
CID 58323308
2,10-dinaphthalen-1-yl-9-(3-phenylphenyl)anthracene
CID 58323483
2-(4-methylphenyl)-10-naphthalen-1-yl-9-phenylanthracene
CID 59766405
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
10-naphthalen-1-yl-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene
CID 58193908
9-naphthalen-1-yl-2,6-dinaphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 159201170
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 176633342) is 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is CC12CC3CC4C5CC(CC41)CC2(c1ccc(-c2ccc4c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c4c2)cc1)C5C3.
What is the InChIKey of 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is YVMVZBAEFYDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46/c1-54-31-33-26-47-48-27-34(28-50(47)54)32-55(54,51(48)29-33)39-23-20-35(21-24-39)38-22-25-46-49(30-38)53(43-19-9-13-37-11-3-5-15-41(37)43)45-17-7-6-16-44(45)52(46)42-18-8-12-36-10-2-4-14-40(36)42/h2-25,30,33-34,47-48,50-51H,26-29,31-32H2,1H3.
What are the key properties of 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 706.97 g/mol, XLogP of 14.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 176633342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).